|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
||First-principles Calculation of Self-diffusion of Oxygen in Zirconia
||Ying Chen, Hubin Luo, Tetsuo Mohri
|On-Site Speaker (Planned)
A first-principles calculation of the self-diffusivity of oxygen in ZrO<SUB>2</SUB> has been attempted based on the atomistic theory of diffusion, combining the electronic structures, phonon vibration spectrum and transition state theory (TST). A local harmonic approximation (LHA) that captures the most important vibrations adjacent to the migration atom is proposed in present work to deal with the dynamic instability of tetragonal ZrO<SUB>2</SUB> which is stable at above 1478K, the absolute values of correlation factors, atom jump frequencies along a-axis and c-axis directions for the tetragonal lattice have been evaluated respectively. Together with the calculated vacancy concentration, the oxygen self-diffusion coefficients along a-axis and c-axis as the functions of temperature and oxygen partial pressure are obtained for t-ZrO<SUB>2</SUB>, which shows that the calculated values with a partial oxygen pressure of 10-<SUP>-15</SUP> atm compares well with the available experimental measurements in ZrO<SUB>2</SUB>.
||Planned: Supplemental Proceedings volume